pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C105H108ClF9N18O24S3 — CID 164991841

IUPACpentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCOCC2)c(N)c1.CCc1ccc(NC2CCOCC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.FC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3C3CCOCC3)sc2c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H24F3N5O4S.C22H21F3N4O2S.C20H17F3N4O2S.C13H18N2O3.C13H20N2O.C8H8ClNO2.5CO2/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27;1-2-13-3-6-18-17(11-13)26-20(29(18)14-7-9-30-10-8-14)28-21-27-16-5-4-15(12-19(16)32-21)31-22(23,24)25;21-20(22,23)29-13-5-6-15-17(11-13)30-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)12-7-9-28-10-8-12;1-2-10-3-4-12(13(9-10)15(16)17)14-11-5-7-18-8-6-11;1-2-10-3-4-13(12(14)9-10)15-11-5-7-16-8-6-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31);3-6,11-12,14H,2,7-10H2,1H3,(H,26,27,28);1-6,11-12H,7-10H2,(H,24,25,26);3-4,9,11,14H,2,5-8H2,1H3;3-4,9,11,15H,2,5-8,14H2,1H3;3-5H,2H2,1H3;;;;;
InChIKeyGYTZFRPVZHRWHK-UHFFFAOYSA-N
MW2308.76 g/mol
LogP21.92
Rot. Bonds26

About pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 164991841) has the molecular formula C105H108ClF9N18O24S3 and a molecular weight of 2308.76 g/mol. Its IUPAC name is pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Namepentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID164991841
Molecular FormulaC105H108ClF9N18O24S3
Molecular Weight2308.76 g/mol
Exact Mass2306.65
IUPAC Namepentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCOCC2)c(N)c1.CCc1ccc(NC2CCOCC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.FC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3C3CCOCC3)sc2c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C24H24F3N5O4S.C22H21F3N4O2S.C20H17F3N4O2S.C13H18N2O3.C13H20N2O.C8H8ClNO2.5CO2/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27;1-2-13-3-6-18-17(11-13)26-20(29(18)14-7-9-30-10-8-14)28-21-27-16-5-4-15(12-19(16)32-21)31-22(23,24)25;21-20(22,23)29-13-5-6-15-17(11-13)30-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)12-7-9-28-10-8-12;1-2-10-3-4-12(13(9-10)15(16)17)14-11-5-7-18-8-6-11;1-2-10-3-4-13(12(14)9-10)15-11-5-7-16-8-6-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31);3-6,11-12,14H,2,7-10H2,1H3,(H,26,27,28);1-6,11-12H,7-10H2,(H,24,25,26);3-4,9,11,14H,2,5-8H2,1H3;3-4,9,11,15H,2,5-8,14H2,1H3;3-5H,2H2,1H3;;;;;
InChIKeyGYTZFRPVZHRWHK-UHFFFAOYSA-N
XLogP21.92
TPSA547.45 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002308.76
LogP ≤ 521.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 90229152
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 157175223
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;1-[1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 160384593
Methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 161412844
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpiperidin-4-amine;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 162088347
ethyl 3-amino-4-[(1-methylpyrrolidin-3-yl)amino]benzoate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzoate;ethyl 1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 165006824
carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 165020722

Frequently Asked Questions

What is the IUPAC name of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 164991841) is pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCOCC2)c(N)c1.CCc1ccc(NC2CCOCC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCOCC1.FC(F)(F)Oc1ccc2nc(Nc3nc4ccccc4n3C3CCOCC3)sc2c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is GYTZFRPVZHRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S.C22H21F3N4O2S.C20H17F3N4O2S.C13H18N2O3.C13H20N2O.C8H8ClNO2.5CO2/c1-34-11-8-28-21(33)14-2-5-19-18(12-14)29-22(32(19)15-6-9-35-10-7-15)31-23-30-17-4-3-16(13-20(17)37-23)36-24(25,26)27;1-2-13-3-6-18-17(11-13)26-20(29(18)14-7-9-30-10-8-14)28-21-27-16-5-4-15(12-19(16)32-21)31-22(23,24)25;21-20(22,23)29-13-5-6-15-17(11-13)30-19(25-15)26-18-24-14-3-1-2-4-16(14)27(18)12-7-9-28-10-8-12;1-2-10-3-4-12(13(9-10)15(16)17)14-11-5-7-18-8-6-11;1-2-10-3-4-13(12(14)9-10)15-11-5-7-16-8-6-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h2-5,12-13,15H,6-11H2,1H3,(H,28,33)(H,29,30,31);3-6,11-12,14H,2,7-10H2,1H3,(H,26,27,28);1-6,11-12H,7-10H2,(H,24,25,26);3-4,9,11,14H,2,5-8H2,1H3;3-4,9,11,15H,2,5-8,14H2,1H3;3-5H,2H2,1H3;;;;;.
What are the key properties of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 2308.76 g/mol, XLogP of 21.92, 26 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164991841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).